4-[[3-(6-propan-2-ylquinolin-8-yl)phenoxy]methyl]benzoic acid

C26H23NO3 — CID 10309647

IUPAC4-[[3-(6-propan-2-ylquinolin-8-yl)phenoxy]methyl]benzoic acid
SMILESCC(C)c1cc(-c2cccc(OCc3ccc(C(=O)O)cc3)c2)c2ncccc2c1
InChIInChI=1S/C26H23NO3/c1-17(2)22-13-21-6-4-12-27-25(21)24(15-22)20-5-3-7-23(14-20)30-16-18-8-10-19(11-9-18)26(28)29/h3-15,17H,16H2,1-2H3,(H,28,29)
InChIKeyDLUWABGBILCAOE-UHFFFAOYSA-N
MW397.47 g/mol
LogP6.30
Rot. Bonds6

About 4-[[3-(6-propan-2-ylquinolin-8-yl)phenoxy]methyl]benzoic acid

4-[[3-(6-propan-2-ylquinolin-8-yl)phenoxy]methyl]benzoic acid (PubChem CID 10309647) has the molecular formula C26H23NO3 and a molecular weight of 397.47 g/mol. Its IUPAC name is 4-[[3-(6-propan-2-ylquinolin-8-yl)phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-(6-propan-2-ylquinolin-8-yl)phenoxy]methyl]benzoic acid
PubChem CID10309647
Molecular FormulaC26H23NO3
Molecular Weight397.47 g/mol
Exact Mass397.17
IUPAC Name4-[[3-(6-propan-2-ylquinolin-8-yl)phenoxy]methyl]benzoic acid
SMILESCC(C)c1cc(-c2cccc(OCc3ccc(C(=O)O)cc3)c2)c2ncccc2c1
InChIInChI=1S/C26H23NO3/c1-17(2)22-13-21-6-4-12-27-25(21)24(15-22)20-5-3-7-23(14-20)30-16-18-8-10-19(11-9-18)26(28)29/h3-15,17H,16H2,1-2H3,(H,28,29)
InChIKeyDLUWABGBILCAOE-UHFFFAOYSA-N
XLogP6.30
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.47
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[3-(6-propan-2-ylquinolin-8-yl)phenoxy]methyl]aniline
CID 142806094
propan-2-yl 4-[[3-(6-propan-2-ylquinolin-8-yl)phenyl]methoxy]benzoate
CID 69019756
methyl 3-(6-propan-2-ylquinolin-8-yl)benzoate
CID 23202313
hydroxy-dimethyl-[4-[[3-(6-propan-2-ylquinolin-8-yl)phenyl]methoxy]phenyl]-λ4-sulfane
CID 10288042
4-[[3-(2-propan-2-yl-1,3-thiazol-4-yl)phenoxy]methyl]benzoic acid
CID 83967623
6-propan-2-yl-8-[3-[[2-(prop-1-en-2-ylsulfonylmethyl)phenyl]methoxy]phenyl]quinoline;prop-1-ene
CID 142806109
8-[3-(phenylsulfanylmethyl)phenyl]-6-propan-2-ylquinoline
CID 10215723
2-[4-[[8-[3-(difluoromethoxy)phenyl]quinolin-6-yl]methoxy]phenyl]acetic acid
CID 46933993
3-(3-phenylmethoxyphenyl)-2-propan-2-ylpyridine
CID 71204410
2-methyl-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-pyridin-4-ylbutan-2-ol
CID 20814950
2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-1-pyridin-4-ylethanamine
CID 67565105
2-(4-methylsulfonylphenyl)-1-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethanamine
CID 67565073

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(6-propan-2-ylquinolin-8-yl)phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[3-(6-propan-2-ylquinolin-8-yl)phenoxy]methyl]benzoic acid (CID 10309647) is 4-[[3-(6-propan-2-ylquinolin-8-yl)phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-(6-propan-2-ylquinolin-8-yl)phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[3-(6-propan-2-ylquinolin-8-yl)phenoxy]methyl]benzoic acid is CC(C)c1cc(-c2cccc(OCc3ccc(C(=O)O)cc3)c2)c2ncccc2c1.
What is the InChIKey of 4-[[3-(6-propan-2-ylquinolin-8-yl)phenoxy]methyl]benzoic acid?
The InChIKey is DLUWABGBILCAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO3/c1-17(2)22-13-21-6-4-12-27-25(21)24(15-22)20-5-3-7-23(14-20)30-16-18-8-10-19(11-9-18)26(28)29/h3-15,17H,16H2,1-2H3,(H,28,29).
What are the key properties of 4-[[3-(6-propan-2-ylquinolin-8-yl)phenoxy]methyl]benzoic acid?
4-[[3-(6-propan-2-ylquinolin-8-yl)phenoxy]methyl]benzoic acid has a molecular weight of 397.47 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(6-propan-2-ylquinolin-8-yl)phenoxy]methyl]benzoic acid is sourced from PubChem (CID 10309647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).